3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid

C30H36N4O4 — CID 10229602

About 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid

3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid (PubChem CID 10229602) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid
• PubChem CID: 10229602
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid
• SMILES: CCC[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H36N4O4/c1-2-10-25(33-28(35)14-7-9-20-32-27-13-6-8-19-31-27)30(38)34-26(21-29(36)37)24-17-15-23(16-18-24)22-11-4-3-5-12-22/h3-6,8,11-13,15-19,25-26H,2,7,9-10,14,20-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)/t25-,26?/m0/s1
• InChIKey: ZMDCJXOUGZUCBC-PMCHYTPCSA-N
• XLogP: 4.95
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid?

The IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid (CID 10229602) is 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid?

The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid is CCC[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid?

The InChIKey is ZMDCJXOUGZUCBC-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-2-10-25(33-28(35)14-7-9-20-32-27-13-6-8-19-31-27)30(38)34-26(21-29(36)37)24-17-15-23(16-18-24)22-11-4-3-5-12-22/h3-6,8,11-13,15-19,25-26H,2,7,9-10,14,20-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)/t25-,26?/m0/s1.

What are the key properties of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid?

3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid has a molecular weight of 516.64 g/mol, XLogP of 4.95, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 10229602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).